GENERAL INFO

Title: 000292652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.932928335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -2.4458 0.1141 2.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0439 -90.9727 -103.4065 11.0126 1.0412 -0.1319

JOB |

Energies

Energy Value Units
SCF Done: -747.932883324 Eh
Zero-point correction 0.280556 Eh
Thermal correction to Energy 0.297047 Eh
Thermal correction to Enthalpy 0.297991 Eh
Thermal correction to Gibbs Free Energy 0.233721 Eh
Sum of electronic and zero-point Energies -747.652328 Eh
Sum of electronic and thermal Energies -747.635836 Eh
Sum of electronic and thermal Enthalpies -747.634892 Eh
Sum of electronic and thermal Free Energies -747.699163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8475 -2.4910 -0.2069 2.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2094 -92.3735 -103.3948 -10.6388 0.1930 0.6886

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